[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane

C36H66F6O3Si3 — CID 54100683

IUPAC[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane
SMILESCC(C)(CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CCCC=CC=C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C36H66F6O3Si3/c1-31(2,3)47(12,13)43-29-25-28(26-30(27-29)44-48(14,15)32(4,5)6)21-18-16-17-19-22-33(7,8)23-20-24-34(35(37,38)39,36(40,41)42)45-46(9,10)11/h16,18,20-21,24,29-30H,17,19,22-23,25-27H2,1-15H3/t29-,30-/m1/s1
InChIKeyNAHLXJPCSMULBV-LOYHVIPDSA-N
MW745.17 g/mol
LogP13.29
Rot. Bonds14

About [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane

[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane (PubChem CID 54100683) has the molecular formula C36H66F6O3Si3 and a molecular weight of 745.17 g/mol. Its IUPAC name is [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane
PubChem CID54100683
Molecular FormulaC36H66F6O3Si3
Molecular Weight745.17 g/mol
Exact Mass744.42
IUPAC Name[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane
SMILESCC(C)(CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CCCC=CC=C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C36H66F6O3Si3/c1-31(2,3)47(12,13)43-29-25-28(26-30(27-29)44-48(14,15)32(4,5)6)21-18-16-17-19-22-33(7,8)23-20-24-34(35(37,38)39,36(40,41)42)45-46(9,10)11/h16,18,20-21,24,29-30H,17,19,22-23,25-27H2,1-15H3/t29-,30-/m1/s1
InChIKeyNAHLXJPCSMULBV-LOYHVIPDSA-N
XLogP13.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.17
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane?
The IUPAC name of [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane (CID 54100683) is [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane?
The canonical SMILES for [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane is CC(C)(CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CCCC=CC=C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane?
The InChIKey is NAHLXJPCSMULBV-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H66F6O3Si3/c1-31(2,3)47(12,13)43-29-25-28(26-30(27-29)44-48(14,15)32(4,5)6)21-18-16-17-19-22-33(7,8)23-20-24-34(35(37,38)39,36(40,41)42)45-46(9,10)11/h16,18,20-21,24,29-30H,17,19,22-23,25-27H2,1-15H3/t29-,30-/m1/s1.
What are the key properties of [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane?
[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane has a molecular weight of 745.17 g/mol, XLogP of 13.29, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 54100683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).